2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid

C13H24N2O4 — CID 106404920

IUPAC2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid
SMILESC=CCCOCCNC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-4-7-9-19-10-8-14-12(18)15-13(5-2,6-3)11(16)17/h4H,1,5-10H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyPPOPZWNOPMANJL-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.52
Rot. Bonds10

About 2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid

2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid (PubChem CID 106404920) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid
PubChem CID106404920
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid
SMILESC=CCCOCCNC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-4-7-9-19-10-8-14-12(18)15-13(5-2,6-3)11(16)17/h4H,1,5-10H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyPPOPZWNOPMANJL-UHFFFAOYSA-N
XLogP1.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid
CID 106405065
2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106405118
1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773
N-(2-but-3-enoxyethyl)-2,2-dimethylpropanamide
CID 103855692
(E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 114184077
2-[[2-(2-but-3-enoxyethylcarbamoylamino)acetyl]amino]acetic acid
CID 106404893
2-(2-but-3-enoxyethylamino)-N-(2-methylbutan-2-yl)acetamide
CID 106401580
2-but-3-enoxyethylurea
CID 103852774
2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid
CID 79804642
(2R)-2-amino-N-(2-but-3-enoxyethyl)propanamide
CID 106398122
2-ethyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 79803428
2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 106404779

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid (CID 106404920) is 2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid is C=CCCOCCNC(=O)NC(CC)(CC)C(=O)O.
What is the InChIKey of 2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid?
The InChIKey is PPOPZWNOPMANJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-4-7-9-19-10-8-14-12(18)15-13(5-2,6-3)11(16)17/h4H,1,5-10H2,2-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid?
2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.52, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 106404920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).